16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene

C20H14BrN3 — CID 59490594

IUPAC16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene
SMILESBrc1[nH]nc2ncc3c(c12)-c1ccccc1C(c1ccccc1)C3
InChIInChI=1S/C20H14BrN3/c21-19-18-17-13(11-22-20(18)24-23-19)10-16(12-6-2-1-3-7-12)14-8-4-5-9-15(14)17/h1-9,11,16H,10H2,(H,22,23,24)
InChIKeyRSWMYDRSUXAQMD-UHFFFAOYSA-N
MW376.26 g/mol
LogP5.08
Rot. Bonds1

About 16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene

16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene (PubChem CID 59490594) has the molecular formula C20H14BrN3 and a molecular weight of 376.26 g/mol. Its IUPAC name is 16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene.

Molecular Properties

Compound Name16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene
PubChem CID59490594
Molecular FormulaC20H14BrN3
Molecular Weight376.26 g/mol
Exact Mass375.04
IUPAC Name16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene
SMILESBrc1[nH]nc2ncc3c(c12)-c1ccccc1C(c1ccccc1)C3
InChIInChI=1S/C20H14BrN3/c21-19-18-17-13(11-22-20(18)24-23-19)10-16(12-6-2-1-3-7-12)14-8-4-5-9-15(14)17/h1-9,11,16H,10H2,(H,22,23,24)
InChIKeyRSWMYDRSUXAQMD-UHFFFAOYSA-N
XLogP5.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.26
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene?
The IUPAC name of 16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene (CID 59490594) is 16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene.
What is the SMILES notation for 16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene?
The canonical SMILES for 16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene is Brc1[nH]nc2ncc3c(c12)-c1ccccc1C(c1ccccc1)C3.
What is the InChIKey of 16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene?
The InChIKey is RSWMYDRSUXAQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3/c21-19-18-17-13(11-22-20(18)24-23-19)10-16(12-6-2-1-3-7-12)14-8-4-5-9-15(14)17/h1-9,11,16H,10H2,(H,22,23,24).
What are the key properties of 16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene?
16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene has a molecular weight of 376.26 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-8-phenyl-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaene is sourced from PubChem (CID 59490594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).